7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H27ClN6O6S — CID 59794326

IUPAC7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCOc1cc(NC(=O)c2sc3ncc(C#N)c4c3c2NC(=O)N4c2c(Cl)ccc3c2OCO3)ccc1OCCN1CCCCC1
InChIInChI=1S/C31H27ClN6O6S/c1-41-22-13-18(5-7-20(22)42-12-11-37-9-3-2-4-10-37)35-29(39)28-24-23-25(17(14-33)15-34-30(23)45-28)38(31(40)36-24)26-19(32)6-8-21-27(26)44-16-43-21/h5-8,13,15H,2-4,9-12,16H2,1H3,(H,35,39)(H,36,40)
InChIKeySUZOVHSGAYLIAR-UHFFFAOYSA-N
MW647.11 g/mol
LogP6.36
Rot. Bonds8

About 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 59794326) has the molecular formula C31H27ClN6O6S and a molecular weight of 647.11 g/mol. Its IUPAC name is 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID59794326
Molecular FormulaC31H27ClN6O6S
Molecular Weight647.11 g/mol
Exact Mass646.14
IUPAC Name7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCOc1cc(NC(=O)c2sc3ncc(C#N)c4c3c2NC(=O)N4c2c(Cl)ccc3c2OCO3)ccc1OCCN1CCCCC1
InChIInChI=1S/C31H27ClN6O6S/c1-41-22-13-18(5-7-20(22)42-12-11-37-9-3-2-4-10-37)35-29(39)28-24-23-25(17(14-33)15-34-30(23)45-28)38(31(40)36-24)26-19(32)6-8-21-27(26)44-16-43-21/h5-8,13,15H,2-4,9-12,16H2,1H3,(H,35,39)(H,36,40)
InChIKeySUZOVHSGAYLIAR-UHFFFAOYSA-N
XLogP6.36
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.11
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 59794326) is 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is COc1cc(NC(=O)c2sc3ncc(C#N)c4c3c2NC(=O)N4c2c(Cl)ccc3c2OCO3)ccc1OCCN1CCCCC1.
What is the InChIKey of 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is SUZOVHSGAYLIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN6O6S/c1-41-22-13-18(5-7-20(22)42-12-11-37-9-3-2-4-10-37)35-29(39)28-24-23-25(17(14-33)15-34-30(23)45-28)38(31(40)36-24)26-19(32)6-8-21-27(26)44-16-43-21/h5-8,13,15H,2-4,9-12,16H2,1H3,(H,35,39)(H,36,40).
What are the key properties of 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 647.11 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 59794326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).